[Wannier] problem running wannier90.x

szaboa szaboa at iis.ee.ethz.ch
Thu Apr 2 19:31:02 CEST 2015 

The amn, mmn, and eig files you should generate first with the DFT 
simulator you use, before running wannier90. To do so you need to have a 
.win file in the directory, specifying the number (and maybe the exact 
order) of bands you want to use and the initial projections, but it is 
read by the DFT code, not by wannier90 in this first phase. In VASP you 
need to set the LWANNIER90 = .TRUE. tag to generate these input files, 
but it only works if during the compilation VASP was linked together 
with the wannier90 libraries. With quantum espresso you have to run 
pw2wannier after running a self-consistent simulation. The 
"wannierization" (finding the maximally localized Wannier functions), 
what the wannier90 code does, only works after these input files are 
generated by the DFT simulator. When you have every input, make sure 
that all your files are named the same way (e.g: silicon.amn, 
silicon.eig, silicon.mmn, silicon.win), and run wannier90.x with the 
seedname as the input ("wannier90.x silicon" in this case). And check 
the error message in the .werr file when something is wrong. It can be 
more informative than what you get on the stdout.

Best,
Aron Szabo

On 2015-04-02 18:52, Elio Physics wrote:
> Dear Wu-Jun,
>
> Firstly thanks a lot for your help and time. My input file is 
> silicon.win,
> so I execute wannier90.x silicon
> I also tried calling it silicon.win.win and executed wannier90.x
> silicon.win, following exactly what the manual says but still getting
> the same error in both cases. I do not have the silicon.amn
> silicon.mmn and silicon.eig produced, because the code stops seconds
> after I execute wannier90.x with the error I have mentioned, thus
> getting nothing as an output. I really could not figure out what is
> wrong.
>
> Regards
>
> Elio
> Univeristy of Rond.
>
> Brazil
>
> -------------------------
> From: wjshi.phys at gmail.com
> Date: Thu, 2 Apr 2015 22:41:38 +0800
> Subject: Re: [Wannier] problem running wannier90.x
> To: elio-physics at live.com
> CC: wannier at quantum-espresso.org
>
> Hi Elio,
>
> Could you please tell me how do you run the wannier90, exactly? Such
> as what does your work fold contain? What is you job script?
> For example, in one of my work, my work fold contains
> wannier90.amn
>
> wannier90.eig
>
> wannier90.mmn
>
> wannier90.win
>
> these four files, I can run the wannier90 by
> wannier90.x wannier90.
> What about you?
>
> Regards,
> Wu-Jun Shi
> Department of Physics
> Tsinghua University
> Beijing, P.R. China
>
> 2015-04-02 22:17 GMT+08:00 Elio Physics <elio-physics at live.com>:
>
>> Dear Wu-Jun Shi,
>>
>> Thanks a million for your help. It actually did solve the lib_core.a 
>> problem but i am still getting the
>>
>> " Error: Problem opening input file silicon.win
>> Error: examine the output/error file for details"
>>
>> I will post my input file just in case someone is able to track what 
>> is going wong.
>>
>> num_bands = 12
>> num_wann = 8
>>
>> dis_win_max = 17.0d0
>> dis_froz_max = 6.4d0
>> dis_num_iter = 120
>> dis_mix_ratio = 1.d0
>>
>> num_iter = 50
>> num_print_cycles = 10
>>
>> Begin Atoms_Frac
>> Si -0.25 0.75 -0.25
>> Si 0.00 0.00 0.00
>> End Atoms_Frac
>>
>> Begin Projections
>> Si : sp3
>> End Projections
>>
>> begin kpoint_path
>> L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
>> G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
>> X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
>> K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
>> end kpoint_path
>>
>> Begin Unit_Cell_Cart
>> -2.6988 0.0000 2.6988
>> 0.0000 2.6988 2.6988
>> -2.6988 2.6988 0.0000
>> End Unit_Cell_Cart
>>
>> mp_grid = 4 4 4
>>
>> begin kpoints
>> 0.0000 0.0000 0.0000
>> 0.0000 0.2500 0.0000
>> 0.0000 0.5000 0.0000
>> 0.0000 0.7500 0.0000
>> 0.2500 0.0000 0.0000
>> 0.2500 0.2500 0.0000
>> 0.2500 0.5000 0.0000
>> 0.2500 0.7500 0.0000
>> 0.5000 0.0000 0.0000
>> 0.5000 0.2500 0.0000
>> 0.5000 0.5000 0.0000
>> 0.5000 0.7500 0.0000
>> 0.7500 0.0000 0.0000
>> 0.7500 0.2500 0.0000
>> 0.7500 0.5000 0.0000
>> 0.7500 0.7500 0.0000
>> 0.0000 0.0000 0.2500
>> 0.0000 0.2500 0.2500
>> 0.0000 0.5000 0.2500
>> 0.0000 0.7500 0.2500
>> 0.2500 0.0000 0.2500
>> 0.2500 0.2500 0.2500
>> 0.2500 0.5000 0.2500
>> 0.2500 0.7500 0.2500
>> 0.5000 0.0000 0.2500
>> 0.5000 0.2500 0.2500
>> 0.5000 0.5000 0.2500
>> 0.5000 0.7500 0.2500
>> 0.7500 0.0000 0.2500
>> 0.7500 0.2500 0.2500
>> 0.7500 0.5000 0.2500
>> 0.7500 0.7500 0.2500
>> 0.0000 0.0000 0.5000
>> 0.0000 0.2500 0.5000
>> 0.0000 0.5000 0.5000
>> 0.0000 0.7500 0.5000
>> 0.2500 0.0000 0.5000
>> 0.2500 0.2500 0.5000
>> 0.2500 0.5000 0.5000
>> 0.2500 0.7500 0.5000
>> 0.5000 0.0000 0.5000
>> 0.5000 0.2500 0.5000
>> 0.5000 0.5000 0.5000
>> 0.5000 0.7500 0.5000
>> 0.7500 0.0000 0.5000
>> 0.7500 0.2500 0.5000
>> 0.7500 0.5000 0.5000
>> 0.7500 0.7500 0.5000
>> 0.0000 0.0000 0.7500
>> 0.0000 0.2500 0.7500
>> 0.0000 0.5000 0.7500
>> 0.0000 0.7500 0.7500
>> 0.2500 0.0000 0.7500
>> 0.2500 0.2500 0.7500
>> 0.2500 0.5000 0.7500
>> 0.2500 0.7500 0.7500
>> 0.5000 0.0000 0.7500
>> 0.5000 0.2500 0.7500
>> 0.5000 0.5000 0.7500
>> 0.5000 0.7500 0.7500
>> 0.7500 0.0000 0.7500
>> 0.7500 0.2500 0.7500
>> 0.7500 0.5000 0.7500
>> 0.7500 0.7500 0.7500
>> End kpoints
>>
>> -------------------------
>> From: wjshi.phys at gmail.com
>> Date: Thu, 2 Apr 2015 14:18:20 +0800
>> Subject: Re: [Wannier] problem running wannier90.x
>> To: elio-physics at live.com
>> CC: wannier at quantum-espresso.org
>>
>> Hi Elio,
>>
>> I can answer your first question. This is because your Linux 
>> environment variable is incorrect. You must source the intel mkl by 
>> something like
>> ``source PATH/mklvars.sh intel64'' (PATH is your mkl install path). 
>> You can add this in your ~/.bashrc file. Or you can compile your 
>> wannier90.x by static:
>>
>> LIBS = ${MKLROOT}/libem64t/libmkl_solver_lp64_sequential.a 
>> -Wl,--start-group ${MKLROOT}/libem64t/libmkl_intel_lp64.a 
>> ${MKLROOT}/libem64t/libmkl_core.a 
>> ${MKLROOT}/libem64t/libmkl_sequential.a -Wl,--end-group -lpthread -lm
>>
>> This website will be helpful:
>> 
>> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ 
>> [2]
>>
>> Wish my answer is helpful.
>>
>> Regards,
>> Wu-Jun Shi
>> Department of Physics
>> Tsinghua University
>> Beijing, P.R. China
>>
>> 2015-04-02 13:59 GMT+08:00 Elio Physics <elio-physics at live.com>:
>>
>>> Dear all,
>>>
>>> I have compiled the WANNIER package and obtained the executables 
>>> (wannier90.x and postw90.x). However when I try to run the example, I 
>>> face two problems:
>>>
>>> (1) If I try to run the executable from the home directory of the 
>>> form:
>>>
>>> /home_cluster/fis718/........./wannier90.x silicon
>>>
>>> i get the following error:
>>>
>>> error while loading shared libraries: libmkl_core.so: cannot open 
>>> shared object file: No such file or directory. I tried to correct 
>>> this error but in vain. My make.sys file is the following:
>>>
>>> =====================================================
>>> # For Linux with intel version 11/12 on 64bit machines
>>> #=====================================================
>>> F90 = ifort
>>> COMMS=mpi
>>> MPIF90=mpiifort
>>> FCOPTS=-O2
>>> LDOPTS=-O2
>>>
>>> #========================================================
>>> # Intel mkl libraries. Set LIBPATH if not in default path
>>> #========================================================
>>>
>>> LIBDIR = /opt/intel/Compiler/11.1/069/mkl/lib/em64t
>>> LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential 
>>> -lpthread -lmkl_intel_thread -lguide -lmkl_blas95_lp64 
>>> -lmkl_lapack95_lp64
>>>
>>> #=======================
>>> # ATLAS Blas and LAPACK
>>> #=======================
>>> #LIBDIR = /usr/local/lib
>>> #LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas
>>>
>>> (2) Trying to run it in erial but using mpiexec (with one 
>>> processor) as in mpirun -np 1....., i get a different error:
>>>
>>> " Error: Problem opening input file wannier.win
>>> Error: examine the output/error file for details"
>>>
>>> Although I feel the errors are related. I am trying to produce the 
>>> example fileds so I have not changed anything in the files. Please 
>>> can anyone help me solve this problem.
>>>
>>> Regards
>>>
>>> Elio
>>> Univers of rond
>>> Brazil
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier [1]
>
>
>
> Links:
> ------
> [1] http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
> [2] 
> https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

More information about the Wannier mailing list